2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one

C18H20ClNO — CID 62037391

IUPAC2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO/c1-3-17(18(21)15-7-5-4-6-8-15)20(2)13-14-9-11-16(19)12-10-14/h4-12,17H,3,13H2,1-2H3
InChIKeyUCVAJQALJNEEEG-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.43
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one

2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one (PubChem CID 62037391) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one
PubChem CID62037391
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO/c1-3-17(18(21)15-7-5-4-6-8-15)20(2)13-14-9-11-16(19)12-10-14/h4-12,17H,3,13H2,1-2H3
InChIKeyUCVAJQALJNEEEG-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-phenylbutan-1-one
CID 62053006
2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
CID 114790780
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
2-[benzyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 62050558
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1-phenylbutan-1-one
CID 63207872
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
2-(4-chloroanilino)-1-phenylpropan-1-one
CID 14026529
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-propylbutanamide
CID 100571001
N-[(4-chlorophenyl)methyl]-N-methyl-3,3-diphenylpropanamide
CID 43909696
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 54856639
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one (CID 62037391) is 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one is CCC(C(=O)c1ccccc1)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one?
The InChIKey is UCVAJQALJNEEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-3-17(18(21)15-7-5-4-6-8-15)20(2)13-14-9-11-16(19)12-10-14/h4-12,17H,3,13H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one?
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one has a molecular weight of 301.82 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one is sourced from PubChem (CID 62037391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).